(2Z,4E)-3-methyl-5-(1,3-thiazol-4-yl)penta-2,4-dienoic acid

C9H9NO2S — CID 164646142

IUPAC(2Z,4E)-3-methyl-5-(1,3-thiazol-4-yl)penta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/c1cscn1
InChIInChI=1S/C9H9NO2S/c1-7(4-9(11)12)2-3-8-5-13-6-10-8/h2-6H,1H3,(H,11,12)/b3-2+,7-4-
InChIKeyQDDCQTCTHQRURN-SWBALALESA-N
MW195.24 g/mol
LogP2.19
Rot. Bonds3

About (2Z,4E)-3-methyl-5-(1,3-thiazol-4-yl)penta-2,4-dienoic acid

(2Z,4E)-3-methyl-5-(1,3-thiazol-4-yl)penta-2,4-dienoic acid (PubChem CID 164646142) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is (2Z,4E)-3-methyl-5-(1,3-thiazol-4-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-3-methyl-5-(1,3-thiazol-4-yl)penta-2,4-dienoic acid
PubChem CID164646142
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name(2Z,4E)-3-methyl-5-(1,3-thiazol-4-yl)penta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/c1cscn1
InChIInChI=1S/C9H9NO2S/c1-7(4-9(11)12)2-3-8-5-13-6-10-8/h2-6H,1H3,(H,11,12)/b3-2+,7-4-
InChIKeyQDDCQTCTHQRURN-SWBALALESA-N
XLogP2.19
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-methyl-5-(1,3-thiazol-4-yl)penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-3-methyl-5-(1,3-thiazol-4-yl)penta-2,4-dienoic acid (CID 164646142) is (2Z,4E)-3-methyl-5-(1,3-thiazol-4-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-3-methyl-5-(1,3-thiazol-4-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-3-methyl-5-(1,3-thiazol-4-yl)penta-2,4-dienoic acid is CC(=C/C(=O)O)/C=C/c1cscn1.
What is the InChIKey of (2Z,4E)-3-methyl-5-(1,3-thiazol-4-yl)penta-2,4-dienoic acid?
The InChIKey is QDDCQTCTHQRURN-SWBALALESA-N. The full InChI is InChI=1S/C9H9NO2S/c1-7(4-9(11)12)2-3-8-5-13-6-10-8/h2-6H,1H3,(H,11,12)/b3-2+,7-4-.
What are the key properties of (2Z,4E)-3-methyl-5-(1,3-thiazol-4-yl)penta-2,4-dienoic acid?
(2Z,4E)-3-methyl-5-(1,3-thiazol-4-yl)penta-2,4-dienoic acid has a molecular weight of 195.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-methyl-5-(1,3-thiazol-4-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 164646142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).